RbTlI3
Alexandria ALEXAlex-ID: agm005831982 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8722_spg12
RbI3 TlI RbI
2023-07-05 14:01:59.594704
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005831982).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm005831982
data_agm005831982
_cell_length_a 5.67286
_cell_length_b 10.58642
_cell_length_c 12.65099
_cell_angle_alpha 67.48010
_cell_angle_beta 89.99995
_cell_angle_gamma 105.54110
_cell_volume 671.65489
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb1 Rb 0.20990 0.41981 0.70507 1.00000
Rb2 Rb 0.79010 0.58019 0.29493 1.00000
Tl1 Tl 0.47041 0.94083 0.82107 1.00000
Tl2 Tl 0.52959 0.05917 0.17893 1.00000
I1 I 0.61834 0.23667 0.90064 1.00000
I2 I 0.38166 0.76333 0.09936 1.00000
I3 I 0.39764 0.79529 0.64964 1.00000
I4 I 0.63242 0.26483 0.59673 1.00000
I5 I 0.60236 0.20471 0.35036 1.00000
I6 I 0.36758 0.73517 0.40327 1.00000
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